ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C16H14ClN3O3 — CID 91388299

IUPACethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C=O)=Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-2-23-16(22)14-12(8-21)19-15-10(7-18-20-15)13(14)9-5-3-4-6-11(9)17/h3-8,13-14H,2H2,1H3,(H,18,20)
InChIKeyJTEOPHDMHYDMMI-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.66
Rot. Bonds4

About ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 91388299) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID91388299
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Nameethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1C(C=O)=Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-2-23-16(22)14-12(8-21)19-15-10(7-18-20-15)13(14)9-5-3-4-6-11(9)17/h3-8,13-14H,2H2,1H3,(H,18,20)
InChIKeyJTEOPHDMHYDMMI-UHFFFAOYSA-N
XLogP2.66
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,6-dichlorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90809353
ethyl 4-(2-ethylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91245570
ethyl 4-(2-fluorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91273068
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
ethyl 4-(3-fluoro-2-methylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90752793
ethyl 4-(3-chlorophenyl)-6-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91305632
ethyl 4-(2-chlorophenyl)-3-methyl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91391062
ethyl 4-(2,5-dimethoxyphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91206556
ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90986540
ethyl 4-(2-chlorophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584151
4-(2-chlorophenyl)-5-nitro-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90732303
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 91388299) is ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)C1C(C=O)=Nc2[nH]ncc2C1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is JTEOPHDMHYDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-2-23-16(22)14-12(8-21)19-15-10(7-18-20-15)13(14)9-5-3-4-6-11(9)17/h3-8,13-14H,2H2,1H3,(H,18,20).
What are the key properties of ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 91388299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).